2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 611261
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1C1CCCCC1)CNCC2
• InChI: InChI=1S/C18H22N6/c19-8-12-16(13-9-21-7-6-15(13)23-18(12)20)14-10-22-24-17(14)11-4-2-1-3-5-11/h10-11,21H,1-7,9H2,(H2,20,23)(H,22,24)
• InChIKey: ZBDCDBDLZDNVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.607149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8971554
• LogD (pH = 7.4): 0.4594335
• Log P: 2.2015436
• 摩尔折射率: 95.2337 cm^3
• 极化性: 36.65459 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.23
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 2